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NCID-ZINC04934539

 MMsINC code: MMs02417223
Type: Tautomer
Formula: C5H7N3
SMILES:   N1=CC=CN(C)C1=N
InChI:   InChI=1/C5H7N3/c1-8-4-2-3-7-5(8)6/h2-4,6H,1H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.57812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 109.132 g/mol  logS: -0.46257  SlogP: 0.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317452  Sterimol/B1: 2.18905  Sterimol/B2: 2.3413  Sterimol/B3: 2.40358
  Sterimol/B4: 5.38357  Sterimol/L: 8.46725 
 
 Surface and Volume Properties
  Accessible surface: 270.468  Positive charged surface: 188.961  Negative charged surface: 81.5073  Volume: 111.25
  Hydrophobic surface: 171.068  Hydrophilic surface: 99.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02417222
NCID-ZINC04934539